This article investigated the impact of intergranular hydride precipitation on the mechanical
behavior of zirconium (Zr) bi-crystals using molecular dynamics (MD)-based simulations …

In this article, molecular dynamics based simulations were carried out to study the fracture
toughness of single crystals of niobium (Nb) and zirconium (Zr). Separate set of simulations …

Twinning is a significant deformation mode in zirconium (Zr). Here we investigated the
primary displacement cascades near the twin boundary (TB) and mechanical properties in …

The aim of this article was to study the effect of symmetrical as well as asymmetrical tilt grain
boundaries on the tensile deformation of irradiated bicrystalline zirconium. Molecular statics …

In this work, molecular dynamics simulations are performed to investigate the interaction
between the collision cascades and nanocrack in hcp zirconium. When the thermal spike …

Grain boundary characteristics play a crucial role in the formation of intergranular hydrides,
which may cause brittle fracture in zirconium alloys. However, the impact of grain boundary …

Nb is considered a promising candidate as a refractory element due to its high-temperature
endurance, excellent thermal conductivity, and compatibility with liquid-metallic coolants in …

In this article, molecular dynamics based simulations were carried out to study the fracture
behaviour of bi-crystalline zirconium (Zr). Atomistic simulations were performed to study the …

Zirconium alloys are widely used as structural materials in the core of nuclear reactors. In
such conditions, the continuous exposure to neutron irradiation of these alloys can have …

We have investigated the structure, energetics and mechanical deformation of symmetric tilt
grain boundaries (STGB) in hexagonal close-packed Zr (α-Zr). Molecular dynamics (MD) …